C15H19N3O4 | MD Topology | NMR | X-Ray

Visualize with JSmol

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3EYN
FormulaC15H19N3O4
IUPAC InChI Key
JLANFEFCUMHKGU-KGLIPLIRSA-N
IUPAC InChI
InChI=1S/C15H21N3O4/c1-4-22-14(20)12-8(2)17-15(16)18-13(12)9-5-6-10(19)11(7-9)21-3/h5-7,13-14,19-20H,4H2,1-3H3,(H3,16,17,18)/t13-,14+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCO[C@@H](C1=C(C)NC(=N)N[C@@H]1c1ccc(c(c1)OC)O)O
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID306586
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time14:55:05 (hh:mm:ss)

ATB Pipeline Setting

Access to this feature is currently restricted

The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation